3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one

C27H30O16 — CID 163067597

About 3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one

3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one (PubChem CID 163067597) has the molecular formula C27H30O16 and a molecular weight of 610.52 g/mol. Its IUPAC name is 3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one.

Molecular Properties

• Compound Name: 3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one
• PubChem CID: 163067597
• Molecular Formula: C27H30O16
• Molecular Weight: 610.52 g/mol
• Exact Mass: 610.15
• IUPAC Name: 3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one
• SMILES: COc1c(O)cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc12
• InChI: InChI=1S/C27H30O16/c1-8-16(33)19(36)25(43-26-20(37)17(34)14(32)7-39-26)27(40-8)42-24-18(35)15-12(30)6-13(31)22(38-2)23(15)41-21(24)9-3-4-10(28)11(29)5-9/h3-6,8,14,16-17,19-20,25-34,36-37H,7H2,1-2H3/t8-,14+,16-,17+,19+,20+,25-,26+,27-/m0/s1
• InChIKey: ODZMJPVELZCHTN-LENIAKKCSA-N
• XLogP: -1.04
• TPSA: 258.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.52
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one?

The IUPAC name of 3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one (CID 163067597) is 3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one.

What is the SMILES notation for 3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one?

The canonical SMILES for 3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one is COc1c(O)cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc12.

What is the InChIKey of 3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one?

The InChIKey is ODZMJPVELZCHTN-LENIAKKCSA-N. The full InChI is InChI=1S/C27H30O16/c1-8-16(33)19(36)25(43-26-20(37)17(34)14(32)7-39-26)27(40-8)42-24-18(35)15-12(30)6-13(31)22(38-2)23(15)41-21(24)9-3-4-10(28)11(29)5-9/h3-6,8,14,16-17,19-20,25-34,36-37H,7H2,1-2H3/t8-,14+,16-,17+,19+,20+,25-,26+,27-/m0/s1.

What are the key properties of 3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one?

3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one has a molecular weight of 610.52 g/mol, XLogP of -1.04, 6 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-methoxychromen-4-one is sourced from PubChem (CID 163067597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).